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4-Methoxyphenyl Isocyanate
CAS: 5416-93-3 | C8H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5416-93-3
Molecular Formula:
C8H7NO2
Molecular Mass:
149.15 g/mol
Names and Synonyms:
4-Methoxyphenyl Isocyanate
Benzene, 1-isocyanato-4-methoxy-
Isocyanic acid, p-methoxyphenyl ester
1-Isocyanato-4-methoxybenzene
Anisole, p-isocyanato-
p-Methoxyphenyl isocyanate
p-Anisyl isocyanate
4-Methoxyphenyl isocyanate
4-Anisyl isocyanate
4-Isocyanatoanisole
NSC 7321
Identifiers:
SMILES:
COc1ccc(N=C=O)cc1
InChI:
InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
Key Properties
Boiling Point
47.6-47.8 °C @ Press: 9.5 Torr
CAS Common Chemistry
Melting Point
101 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.15 g/mol | CAS Common Chemistry |
| 149.149 g/mol | RDKit | |
| 149.047678464 g/mol | RDKit | |
| Boiling Point | 47.6-47.8 °C @ Press: 9.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FMDGXCSMDZMDHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | 4-Methoxyphenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 1.6624999999999999 | RDKit |
| Molar Refractivity | 40.775500000000015 | RDKit |
